Title: | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 VAC//m06l_molsimps/Mn_32a_34/VAC HS Mn_32a_34_VAC_HSbm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196473 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C19H13MnN6O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 6 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1314.73973591 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1314.7397359 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6104 | 16.4092 | 0.6685 | 16.6289 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.6875 | -182.2101 | -112.2639 | 19.2804 | 2.2431 | -5.0477 |